Ab initio investigation of cobalt siting in zeolites

Research output: Contribution to journalConference articlepeer-review


Quantum chemical calculations offer an attractive methodology to study Co-exchanged zeolites. The reproduction of experimental spectroscopic signatures of cobalt before investigating the methane SCR cycle over these catalysts was described. Zeolite clusters were extracted from the ferrierite framework corresponding to sites B and G. The clusters contained ∼ 30 non-hydrogen atoms depending on the site. For each cobalt-ferrierite cluster, the spectroscopic signatures at the lowest energy geometry of the low and high spin states were computed to compare with experiment. For a given cluster, the low-spin Co-O bonds were slightly shorter than the high-spin Co-O bonds. In all cases, the high-spin state was preferred by 20-40 kJ/mole depending on the cluster, in agreement with experiment. The spectroscopic signatures correlated to the aluminum substitution position rather than the extraframework site. Accurate knowledge of cobalt extraframework siting was the necessary first step towards understanding cobalt-zeolite SCR catalysts. The interaction of cobalt in these sites with NO, O 2, and NH 3 molecules relevant to SCR catalysis was presented.

Original languageEnglish (US)
Pages (from-to)360-365
Number of pages6
JournalACS National Meeting Book of Abstracts
Issue number2
StatePublished - 2001
Event222nd ACS National Meeting - Chicago, IL, United States
Duration: Aug 26 2001Aug 30 2001

ASJC Scopus subject areas

  • General Chemistry
  • General Chemical Engineering


Dive into the research topics of 'Ab initio investigation of cobalt siting in zeolites'. Together they form a unique fingerprint.

Cite this